polarity.h

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// ----------------------------------------------------
// $Maintainer: Marcel Schumann $
// $Authors: Marcel Schumann $
// ----------------------------------------------------

#ifndef BALL_SCORING_COMPONENTS_POLARITY_H
#define BALL_SCORING_COMPONENTS_POLARITY_H

#include <BALL/SCORING/COMMON/scoringComponent.h>
#include <BALL/SCORING/COMMON/scoringFunction.h>
#include <BALL/SCORING/COMPONENTS/fresnoTypes.h>


namespace BALL
{
  class BALL_EXPORT Polarity
    : public ScoringComponent
  {
    public:
      static const double POL_ES_THRESHOLD;
      static const double LIP_ES_THRESHOLD;


      Polarity(ScoringFunction& sf);

      Polarity(const Polarity& bp);

      virtual ~Polarity();



      const Polarity& operator = (const Polarity& bp);

      void clear();




      bool setup();

      void setupLigand();



      double updateScore();

      void update(const vector<std::pair<Atom*, Atom*> >& pair_vector);


    private:

      Size getType_(const Atom* atom);

      bool isPolar_(const Atom* atom);

      bool isLipophilic_(const Atom* atom);

      bool isBackboneAtom_(const Atom* atom);

      FresnoTypes* receptor_fresno_types_;
      FresnoTypes* ligand_fresno_types_;
  };
} // namespace BALL

#endif // BALL_SCORING_COMPONENTS_POLARITY_H